MMsINC Database Search


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MMsINC code: MMs00572696

Type: Ionized
Formula: C₁₉H₂₁N₄O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1

InChI:

InChI=1/C19H20N4O2/c20-13-16-3-1-2-4-18(16)22-19(24)21-17-7-5-15(6-8-17)14-23-9-11-25-12-10-23/h1-8H,9-12,14H2,(H2,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5087 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -3.74152	SlogP: 1.88378	Reactive groups: 0

Topological Properties
Globularity: 0.0380654	Sterimol/B1: 3.33459	Sterimol/B2: 3.73896	Sterimol/B3: 3.76949
Sterimol/B4: 6.35871	Sterimol/L: 19.9853

Surface and Volume Properties
Accessible surface: 612.229	Positive charged surface: 409.626	Negative charged surface: 202.603	Volume: 337.5
Hydrophobic surface: 454.561	Hydrophilic surface: 157.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00572695
CHEMBLOCK-ZINC04717809